benzyl 6-(methoxyamino)-6-oxohexanoate

C14H19NO4 — CID 177217595

IUPACbenzyl 6-(methoxyamino)-6-oxohexanoate
SMILESCONC(=O)CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-18-15-13(16)9-5-6-10-14(17)19-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,15,16)
InChIKeyYCDQSEDXHCIYEL-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.97
Rot. Bonds8

About benzyl 6-(methoxyamino)-6-oxohexanoate

benzyl 6-(methoxyamino)-6-oxohexanoate (PubChem CID 177217595) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is benzyl 6-(methoxyamino)-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl 6-(methoxyamino)-6-oxohexanoate
PubChem CID177217595
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namebenzyl 6-(methoxyamino)-6-oxohexanoate
SMILESCONC(=O)CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-18-15-13(16)9-5-6-10-14(17)19-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,15,16)
InChIKeyYCDQSEDXHCIYEL-UHFFFAOYSA-N
XLogP1.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzyl hexanoate
CID 23367
1-Butyl 6-(phenylmethyl) hexanedioate
CID 20074
Acetamido benzyl carbonate
CID 89850659
Benzyl (acetyloxy)carbamate
CID 10954788
N-(benzyloxy)cyclohexanecarboxamide
CID 3686111
Benzyl 5-aminopentanoate hydrochloride
CID 19918720
Benzyl 6-aminohexanoate hydrochloride
CID 67401791
Benzyl 3-(benzyloxyamino)-3-oxo-propanoate
CID 122192996
Metallo-|A-lactamase-IN-12
CID 169494390
Benzyl (cyclohexanecarbonylamino) carbonate
CID 177376012
Benzyl (3-cyclohexylpropanoylamino) carbonate
CID 177376013
Benzyl (3-phenylpropanoylamino) carbonate
CID 177376015

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(methoxyamino)-6-oxohexanoate?
The IUPAC name of benzyl 6-(methoxyamino)-6-oxohexanoate (CID 177217595) is benzyl 6-(methoxyamino)-6-oxohexanoate.
What is the SMILES notation for benzyl 6-(methoxyamino)-6-oxohexanoate?
The canonical SMILES for benzyl 6-(methoxyamino)-6-oxohexanoate is CONC(=O)CCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-(methoxyamino)-6-oxohexanoate?
The InChIKey is YCDQSEDXHCIYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-18-15-13(16)9-5-6-10-14(17)19-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,15,16).
What are the key properties of benzyl 6-(methoxyamino)-6-oxohexanoate?
benzyl 6-(methoxyamino)-6-oxohexanoate has a molecular weight of 265.31 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(methoxyamino)-6-oxohexanoate is sourced from PubChem (CID 177217595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).